5-hydroxy-N-[(1S,3S)-3-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}cyclopentyl]pyrazine-2-carboxamide

• ChemBase编号: 333594
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(nc(c2ccncc2)ccn1)N[C@@H]1C[C@@H](NC(=O)c2ncc(nc2)O)CC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C19H19N7O2/c27-17-11-22-16(10-23-17)18(28)24-13-1-2-14(9-13)25-19-21-8-5-15(26-19)12-3-6-20-7-4-12/h3-8,10-11,13-14H,1-2,9H2,(H,23,27)(H,24,28)(H,21,25,26)/t13-,14-/m0/s1
• InChIKey: POULTOBRTNEHLG-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[(1S,3S)-3-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}cyclopentyl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[(1S,3S)-3-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}cyclopentyl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-((1S*,3S*)-3-{[4-(4-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.709737
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.69690526
• LogD (pH = 7.4): 0.7170475
• Log P: 0.71942914
• 摩尔折射率: 102.8889 cm^3
• 极化性: 39.47342 Å^3
• 极化表面积: 125.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.12
• LOG S: -3.36
• 极化表面积: 125.81 Å^2
• 可自由旋转的化学键: 5